AC1MHUGJ

(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Also Known As: 1-(D-3-Propanoylthio-2-methylpropanoyl)-L-prolyl-L-phenylalanine|(S)-N-(1-(2-Methyl-1-oxo-3-((1-oxopropyl)thio)propyl)-L-prolyl)-L-phenylalanine|L-Phenylalanine, N-(1-(2-methyl-1-oxo-3-((1-oxopropyl)thio)propyl)-L-prolyl)-, (S)-|(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid|(2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid|N-(Hydroxy{(2S)-1-[(2S)-2-methyl-3-(propanoylsulfanyl)propanoyl]pyrrolidin-2-yl}methylidene)-L-phenylalanine|N-(Hydroxy{1-[2-methyl-3-(propanoylsulfanyl)propanoyl]pyrrolidin-2-yl}methylidene)phenylalanine

Molecular Formula	C21H28N2O5S
Molecular Weight	420.1719 g/mol
LogP	2.0954
Topological Polar Surface Area	103.78 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	5
Rotatable Bonds	9
Exact Mass	420.1719
Monoisotopic Mass	420.1719
Heavy Atoms	29
Complexity	739.8468

Chemical Identifiers

CAS Number	74259-02-2
SMILES	CCC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O